Accurate prediction of nitrogen oxide (NOx) emissions from marine medium-speed four-stroke diesel engines is crucial for meeting increasingly stringent environmental standards. This paper focuses on optimizing the first and most significant reaction of the extended Zeldovich mechanism for the formation of nitric oxide (NO). A numerical engine model was developed and validated against experimental measurements of combustion pressure, power, and emissions at 81.95% of the Maximum Continuous Rating (MCR). The research analyzes the influence of various chemical reaction rate constants (k1,f) on the accuracy of NO concentration predictions. The results demonstrate that by carefully selecting the kinetic parameters, the deviation of the numerical model can be reduced to only -0.93%. Utilizing the optimized constant for the primary Zeldovich reaction k1,f = 1.8*1014 *e(-38300/T), significantly improves the reliability of combustion and emission formation simulations.