A numerical investigation of a low NOx partially premixed fuel nozzle for heavy-duty gas turbine applications is presented in this paper. Availability of results from a recent test campaign on the same fuel nozzle architecture allowed the exhaustive comparison study presented in this work. At first, an assessment of the turbulent combustion model was carried out, with a critical investigation of the expected turbulent combustion regimes in the system and taking into account the partially premixed nature of the flame due to the presence of diffusion type pilot flames. In particular, the fluent partially premixed combustion model and a flamelet approach are used to simulate the flame. The laminar flamelet database is generated using the flamelet generated manifold (FGM) chemistry reduction technique. Species and temperature are parameterized by mixture fraction and progress variable. Comparisons with calculations with partially premixed model and the steady diffusion flamelet (SDF) database are made for the baseline configuration in order to discuss possible gains associated with the introduced dimension in the FGM database (reaction progress), which makes it possible to account for nonequilibrium effects. Numerical characterization of the baseline nozzle has been carried out in terms of NOx. Computed values for both the baseline and some alternative premixer designs have been then compared with experimental measurements on the reactive test rig at different operating conditions and different split ratios between main and pilot fuel. Numerical results allowed pointing out the fundamental NOx formation processes, both in terms of spatial distribution within the flame and in terms of different formation mechanisms. The obtained knowledge would allow further improvement of fuel nozzle design.