This research focuses on building physical-mathematical models to optimize the structure of powdered titanium alloys, which in turn improves 3D printing technologies for high-tech products. Mathematical modeling and computer simulation are used to optimize how a given volume is filled with particles from a composite powder mixture. Based on the previous results, the modeling accuracy has been increased by developing a more effective approach for filling a 3D volume with high mechanical properties while minimizing porosity. To achieve this, we first identified the specific fractions of the heat-resistant powder alloys based on their phase and fractional composition. Then, we confirmed the accuracy and reliability of our new approach by comparing our numerical modeling results with experimental data from mixtures of spherical and polyhedral titanium alloy powders of different alloying systems. Our approach effectively reproduces packing conditions during the 3D printing process, allowing for mathematical optimization to replace expensive and time-consuming experimental studies. The approach is expected to improve the methods for creating metal powders by optimizing their properties.