Friction materials containing metal ingredients used in the automotive industry can cause unfavorable environmental impacts. Existing laws and regulations require heavy metals in brake pads to be phased out of production. Substitutions for metals in friction materials, however, may introduce operational safety issue and other unforeseen problems. In the current study, a molecular dynamics model based on LAMMPS has been developed to study the effect of material composition, density, and geometric configurations on the tribological, mechanical, and thermal properties of silicon carbide under various contact conditions at the atomic level. Simulations which incorporate interfacial contact between surface asperities were performed to predict the elastic modulus, thermal conductivity, wear rate, and coefficient of friction. The resulting predicted properties may help enhance the performance of engineered metal-free friction materials against thermal-mechanical failures. The following factors have been taken into consideration in the model: elevated temperature, sliding speed, crystal orientation, particle size, degree of intersection, types of loading, and surface contact. Some of the simulation results have been compared to existing experimental data found in literature and have proven to be sufficiently accurate. The molecular dynamics model developed in this study can be modified to deal with other types of nonmetallic friction composites.