Thermal interface materials (TIMs), which transmit heat from semiconductor chips, are indispensable in today’s microelectronic devices. Designing superior TIMs for increasingly demanding integration requirements, especially for server-level hardware with high power density chips, remains a particularly coveted yet challenging objective. This is because achieving desired degrees of thermal-mechanical attributes (e.g. high thermal conductivity, low elastic modulus, low viscosity) poses contradictory challenges. For instance, embedding thermally conductive fillers (e.g. metallic particles) into a compliant yet considerably less conductive matrix (e.g. polymer) enhances heat transmission, however at the expense of overall compliance. This leads to extensive trial-and-error based empirical approaches for optimal material design. Specifically, high volume fraction filler loading, role of filler size distribution, mixing of various filler types are some outstanding issues that need further clarification. To that end, we first forward a generic packing algorithm with ability to simulate a variety of filler types and distributions. Secondly, by modeling the physics of heat/force flux, we predict effective thermal conductivity, elastic modulus and viscosity for various packing cases.