: In this research, required physical and mechanical properties for selection of optimized coatings for copper molds have been carried out by utilizing thermal simulation. In order to select an appropriate property among ceramic and intermetallic compound materials, MoSi 2 selected in this regard. Atmospheric plasma spray (APS) process was used to implement the MoSi 2 coating to the substrate. MoSi 2 powder was produced by high energy ball mill. X-ray diffraction patterns from before and after coating process of MoSi 2 materials were used to evaluate the phases present in the material. Tribological testing indicate that MoSi 2 is an optimized material for copper mold.