This study examined the development of Fe2B (diiron boronize) coatings on the surface of 35NiCrMo4 steel through the thermochemical surface hardening process called boronizing. The morphology and thickness of the boronize coatings were assessed using Scanning Electron Microscopy (SEM) and optical microscopy (OM). A novel mathematical mass transfer model was developed to estimate the diffusion coefficients of boron in hard coating. The presence of uniformly distributed boronize coatings with a typical sawtooth pattern on the surface of the substrate was confirmed. The boronize coating’s chemical composition and phase constituents were analyzed utilizing X-ray energy dispersive spectroscopy (EDS) and X-ray diffraction analysis (XRD). The study confirmed the presence of a single-phase boronize coating (Fe2B). Furthermore, microhardness tests indicated that the boronized specimen’s surface demonstrated an average hardness of approximately 1953 HV. The wear study were conducted using the pin-on-disk method under dry debonding conditions at room temperature to estimate the coefficient of friction (COF) of the boronized (average ≈ 0.35) and untreated (0.725) specimens. The results revealed approximately 200% improvement in wear resistance due to the boronized coating. The empirical validation of the mathematical model was carried out for two additional boronizing conditions at 1223 K for 3 h and 1273 K for 1.5 h, resulting in an estimated percentage error of around 2.5% for both conditions. Additionally, an ANOVA analysis was performed, taking into account the temperature and time factors. The findings indicate that both factors exert a substantial influence on the dependent variable (u), with temperature (T) contributing 64.68%, time (t) contributing 27.37%, and the interaction of both factors (T × t) contributing 5.13%.