The paper describes an approach to the activation energy and diffusivity calculation concept for the formation of bimetallic structures, which is based on the interatomic potential idea. A comparative analysis of the computed values obtained with the proposed model and the real data for a range of metals has been carried out, which demonstrates and confirms the accuracy and validity of the model, which needs further refinement. This is not inconsistent with the justification of the possibility of using this method, with certain assumptions, to deal with theoretical issues in the field of development and analysis of the interaction of elements, structure, and parameters of bimetallic materials. The proposed model does not contradict the available experimental data and provides some promise for its further development and improvement.