It is well accepted that thermoplastic vulcanizate (TPV) combine the appealing recyclability of thermoplastics with the mechanical robustness when compared to traditional rubbers. However, the compatibility between heterogeneous materials has a significant impact on the high-performance TPV. This work demonstrates a novel representative volume element (RVE) model via the cohesive zone model for TPV based on polypropylene (PP)/ethylene propylene diene monomer (EPDM) blends. Considering the material characteristics, both the elastic and elastic-plastic interface types have been employed to establish this RVE model. The model indicates that the elastic-plastic interface model could provide a better description for the mechanical behavior of this TPV. Finally, a bivariate partial dependence plot for TPV has been obtained via the simulation result, illustrating the influence mechanism between the interface structure-properties for TPV. Moreover, the universality of this impact mechanism was validated in a PA6/EPDM-based TPV system. This work could provide a theoretical foundation for optimizing interface compatibility and implementing controllable performance for TPV.