Titanium production remains costly and energy-intensive, largely due to the complex behaviour of titanium chlorides under industrial conditions. In this work, a comparative computational study of titanium trichloride (TiCl3 with P3̅1m crystal symmetry) and titanium tetrachloride (TiCl4 with P121/c crystal symmetry) is presented over a broad temperature range (50–2000 K, 0 GPa), evaluating structural stability, ionic mobility, and thermodynamic properties. These parameters are critical for optimising titanium extraction and reduction processes. Structural optimisation was performed using GULP, followed by molecular dynamics simulations in the NVE ensemble with DL_POLY to investigate diffusivity, entropy, and Gibbs free energy as a function of temperature. The results indicate that TiCl3 emerges as a stable and controllable medium suitable for advanced titanium production. In contrast, TiCl4 remains advantageous for rapid mass transport and chlorination stages, due to its higher diffusivity within the investigated mediums. Overall, these insights provide a foundation for more efficient, lower-cost production processes.