Reference crop evapotranspiration (ETO) is a basic component of the hydrological cycle, and its estimation is critical for agricultural water resource management and scheduling. In this study, three tree-based machine learning algorithms (random forest [RF], gradient boosting decision tree [GBDT], and extreme gradient boosting [XGBoost]) were adopted to determine the essential factors for ETO prediction. The tree-based models were optimised using the Bayesian optimisation (BO) algorithm, and they were compared with three standalone models in terms of daily ETO and monthly mean ETO estimation in North China, with different input combinations of essential variables. The results indicated that solar radiation (Rs) and air temperature (Ts), including the maximum, minimum, and average temperature, in daily ETO were the key parameters affecting model prediction accuracy. Rs was the most influential factor in the monthly average ETO model, followed by Ts. Both relative humidity (RH) and wind speed at 2 m (U2) had little impact on ETO prediction at different scales, although their importance differed. Compared with the GBDT and RF models, the XGBoost model exhibited the highest performance for daily ETO and monthly mean ETO estimation. The hybrid tree-based models with the BO algorithm outperformed the standalone tree-based models. Overall, compared with other inputs, the model with three inputs (Rs, Ts, and RH/U2) had the highest accuracy. The BO-XGBoost model exhibited superior performance in terms of the global performance index (GPI) for daily ETO and monthly mean ETO prediction and it is recommended as a more accurate model predicting daily ETO and monthly mean ETO in North China or areas with a similar climate.