Nanolaminated materials made of nanometer-thick layers are nowadays facing the technological challenge of mastering interfacial layers, inevitably formed during technological fabrication processes. At these dimensions, interfacial layers become preponderant and play a determining role on the macroscopic properties of designed materials. In nanolaminated energetic materials, more precisely multilayered Al/CuO nanothermites, in which intimacy of Al and CuO components must be maximized, it has been proven that interfacial layers, still unknown in composition and not well controlled during processing, impact final performances of achieved materials, such as stability, reactivity and energy release. In this field, master of interfaces during their fabrication is a major issue since it offers the new opportunity to increase and tune their performances as for example in the perspective of their integration into MEMS technologies. Actually, multilayered nanothermites suffer from a lack of knowledge of the structure and composition of both the deposited layers and interfaces, with an atomic scale precision, in relation with the deposition process parameters (temperature, partial pressures …). To push forward their nanoscale–controlled fabrication, predictive atomic scale modeling of the deposition process can help, by providing a fundamental description on how they are achieved. Simulations appear here as a powerful tool for the characterization of phenomena occurring at the nanoscale as a deep dive into the matter, to guide the technologists toward the development of advanced nanostructured materials. In our approach, we propose a model based on a kinetic Monte Carlo (KMC) method to simulate multilayered Al/CuO materials deposition, as PVD process, in order to get clues, depict and predict a realistic interfacial formation.