: Study on interaction between polymer chains and nanofillers at microscopic level has drawn attention of the researchers being active in the field of polymer physical chemistry, since it plays significant role in final macroscopic properties of the resulting nanocomposites. With regards to this fact that reaching the information at atomic level calls for using highly expensive and complicated experimental apparatus, besides being a difficult task in terms of the data interpretation, therefore, exploiting the computational methods possess advantages. Among such computational means, is the molecular dynamics simulation which has enjoyed much progress thanks to the recent advances in the field of computing hardware and software facilitating molecular behavior and interactions. However, there is still need for supercomputing centers. The objective of the current research is to simulate the behavior of poly (ethylene succinate) (PES) flexible single chain, as representative biodegradable aliphatic linear polyester, via molecular dynamics, when it approaches graphene nanosheets (GNS) and single-walled carbon nanotube (CNT) surfaces. To this end, PES chain of three various lengths, 10, 20, 30 repeating units, was simulated near carbon nanotube of 30 nm long and GNS of 20×20 nm 2 area. The systems were simulated at three temperatures, 300, 350, and 400 K for 10 ns duration. The recorded snapshots from 45 simulated systems showed significant conformational changes of PES single chain in the vicinity of GNS and CNT due to van der Waals intermolecular interactions. The final conformation of adsorbed PES chain was of folded type, whose spatial dimensionality depended on nanofiller geometry. In the case of GNS, PES chain adopted a folded shape with a flat like configuration parallel with GNS plane, while it wrapped along radius of CNT, so that the end-to-end vector of PES chain assumed a parallel direction with CNT main axis, and also a parallel direction with normal vector of GNS plane. An increase in temperature was observed to favor the order parameter and overall arrangement of PES chain in final conformation, due to the enhanced level of the energy available to PES chain atoms. Furthermore, increasing CNT diameter from 1.3 to 4 nm contributed to PES chain order parameter and fold length due to the increased number of the adsorbing sites. Similar trend was also evidenced when GNS became functionalized with hydroxyl and carboxyl groups and interacted with PES chain. Gyration radius of PES chain slightly increased during the interaction with nanofiller implying a relative expansion of polymer overall size. An increase in PES chain length resulted in a decrease in diffusion coefficient and chain order parameter. Furthermore, dynamic mechanism of PES chain was initially of diffusive normal type, which turned to subdiffusive mode later, when PES became close to nanofiller surface. Keywords: Poly (ethylene succinate) – Molecular dynamics simulation – graphene nanosheets – carbon nanotube